5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[[5-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)thiophen-3-yl]amino]-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide

C27H29N9O4S2 — CID 146656816

IUPAC5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[[5-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)thiophen-3-yl]amino]-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide
SMILESNC(=O)c1c(Nc2csc(-c3coc4c(=O)cc(N5CCOCC5)sc34)c2)nc(N[C@H]2CCCC[C@H]2N)n2cnnc12
InChIInChI=1S/C27H29N9O4S2/c28-16-3-1-2-4-17(16)32-27-33-25(21(24(29)38)26-34-30-13-36(26)27)31-14-9-19(41-12-14)15-11-40-22-18(37)10-20(42-23(15)22)35-5-7-39-8-6-35/h9-13,16-17,31H,1-8,28H2,(H2,29,38)(H,32,33)/t16-,17+/m1/s1
InChIKeyVSPPRTXFAFRCEM-SJORKVTESA-N
MW607.72 g/mol
LogP3.38
Rot. Bonds7

About 5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[[5-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)thiophen-3-yl]amino]-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide

5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[[5-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)thiophen-3-yl]amino]-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide (PubChem CID 146656816) has the molecular formula C27H29N9O4S2 and a molecular weight of 607.72 g/mol. Its IUPAC name is 5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[[5-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)thiophen-3-yl]amino]-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide.

Molecular Properties

Compound Name5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[[5-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)thiophen-3-yl]amino]-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide
PubChem CID146656816
Molecular FormulaC27H29N9O4S2
Molecular Weight607.72 g/mol
Exact Mass607.18
IUPAC Name5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[[5-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)thiophen-3-yl]amino]-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide
SMILESNC(=O)c1c(Nc2csc(-c3coc4c(=O)cc(N5CCOCC5)sc34)c2)nc(N[C@H]2CCCC[C@H]2N)n2cnnc12
InChIInChI=1S/C27H29N9O4S2/c28-16-3-1-2-4-17(16)32-27-33-25(21(24(29)38)26-34-30-13-36(26)27)31-14-9-19(41-12-14)15-11-40-22-18(37)10-20(42-23(15)22)35-5-7-39-8-6-35/h9-13,16-17,31H,1-8,28H2,(H2,29,38)(H,32,33)/t16-,17+/m1/s1
InChIKeyVSPPRTXFAFRCEM-SJORKVTESA-N
XLogP3.38
TPSA178.93 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.72
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[[5-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)thiophen-3-yl]amino]-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide with MolForge

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Related Compounds

5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[[3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,2-oxazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide
CID 147355574
5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[[2-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-5λ4-thiaspiro[4.7]dodecan-4-yl]amino]-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide
CID 146656930
5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,2-thiazol-3-yl]amino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide
CID 167582106
[(1R,2S)-2-[[8-carbamoyl-7-[[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]cyclohexyl]azanium
CID 152794180
6-[[(1S,2R)-2-aminocyclohexyl]amino]-2-[[7-(5-morpholin-4-yl-7-oxothieno[3,2-b]thiopyran-3-yl)-1H-indol-5-yl]amino]pyridine-3-carboxamide
CID 162300442
5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-3-yl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide
CID 158898844
[(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1H-indazol-7-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]cyclohexyl]azanium
CID 146900585
[(1R,2S)-2-[[6-carbamoyl-5-[[4-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)thiophen-3-yl]methyl]-3-pyridinyl]amino]cyclohexyl]azanium
CID 161187152
[(1R,2S)-2-[[6-carbamoyl-5-[[3-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)-1,2-oxazol-5-yl]amino]-3-pyridinyl]amino]cyclohexyl]azanium
CID 159940763
5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-(3,5-dimethylanilino)imidazo[1,2-c]pyrimidine-8-carboxamide
CID 44589051
5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-(3,5-difluoroanilino)imidazo[1,2-c]pyrimidine-8-carboxamide
CID 44589050
5-[[(2R)-2-aminocyclohexyl]amino]-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide
CID 44565681

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[[5-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)thiophen-3-yl]amino]-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide?
The IUPAC name of 5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[[5-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)thiophen-3-yl]amino]-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide (CID 146656816) is 5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[[5-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)thiophen-3-yl]amino]-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide.
What is the SMILES notation for 5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[[5-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)thiophen-3-yl]amino]-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide?
The canonical SMILES for 5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[[5-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)thiophen-3-yl]amino]-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide is NC(=O)c1c(Nc2csc(-c3coc4c(=O)cc(N5CCOCC5)sc34)c2)nc(N[C@H]2CCCC[C@H]2N)n2cnnc12.
What is the InChIKey of 5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[[5-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)thiophen-3-yl]amino]-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide?
The InChIKey is VSPPRTXFAFRCEM-SJORKVTESA-N. The full InChI is InChI=1S/C27H29N9O4S2/c28-16-3-1-2-4-17(16)32-27-33-25(21(24(29)38)26-34-30-13-36(26)27)31-14-9-19(41-12-14)15-11-40-22-18(37)10-20(42-23(15)22)35-5-7-39-8-6-35/h9-13,16-17,31H,1-8,28H2,(H2,29,38)(H,32,33)/t16-,17+/m1/s1.
What are the key properties of 5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[[5-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)thiophen-3-yl]amino]-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide?
5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[[5-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)thiophen-3-yl]amino]-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide has a molecular weight of 607.72 g/mol, XLogP of 3.38, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[[5-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)thiophen-3-yl]amino]-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide is sourced from PubChem (CID 146656816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).